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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 10
BKCSDE 33(10)
October 20, 2012 

Extracting Frequency-Frequency Correlation Function from Two-Dimensional Infrared Spectroscopy: Peak Shift Measurement
Kyung-Won Kwak
Two-dimensional infrared spectroscopy (2D-IR), Frequency-Frequency correlation function (FFCF), 2D-IR peak shift, Fast data acquisition
Two-dimensional infrared (2D-IR) spectroscopy can probe the fast structural evolution of molecules under thermal equilibrium. Vibrational frequency fluctuation caused by structural evolution produced the timedependent line shape change in 2D-IR spectrum. A variety of methods has been used to connect the evolution of 2D-IR spectrum with Frequency-Frequency Correlation Function (FFCF), which connects the experimental observables to a molecular level description. Here, a new method to extract FFCF from 2D-IR spectra is described. The experimental observable is the time-dependent frequency shift of maximum peak position in the slice spectrum of 2D-IR, which is taken along the excitation frequency axis. The direct relation between the 2D-IR peak shift and FFCF is proved analytically. Observing the 2D-IR peak shift does not need the full 2DIR spectrum which covers 0-1 and 1-2 bands. Thus data collection time to determine FFCF can be reduced significantly, which helps the detection of transient species.
3391 - 3396
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